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IBS-ZINC00228461

 MMsINC code: MMs01733020
Type: Neutral
Formula: C15H14N4O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\n1c(nnc1C)C
InChI:   InChI=1/C15H14N4O/c1-10-17-18-11(2)19(10)16-9-14-13-6-4-3-5-12(13)7-8-15(14)20/h3-9,20H,1-2H3/b16-9+

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Potential Energy
Epot(MMFF94)=84.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -3.38504  SlogP: 2.63594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195788  Sterimol/B1: 2.06332  Sterimol/B2: 4.94901  Sterimol/B3: 5.03713
  Sterimol/B4: 7.01949  Sterimol/L: 13.4152 
 
 Surface and Volume Properties
  Accessible surface: 498.129  Positive charged surface: 275.682  Negative charged surface: 211.918  Volume: 259.5
  Hydrophobic surface: 411.187  Hydrophilic surface: 86.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.